CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189407_p7 (2531477)

Formula C₃₀H₃₂F₂N₅O₂

MW 532.61

InChIKey JSKZIEAWHDKUDG-NQIVJERINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.97

logP 5.9909

PSA 91.32

MR 152.12

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.36287

PM7_Total_Energy_ev -6562.11442

PM7_Electronic_Energy_ev -57946.02798

PM7_Dipole_Debye 24.52515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.077

PM7_LUMO_Energy_ev -4.28

PM7_COSMO_Area_square_ang 546.86

PM7_COSMO_Volue_cubic_ang 631.08

PM7_Electron_Affinity_ev 4.28

PM7_Ionization_Energy_ev 10.077

PM7_Energy_Gap_ev 5.797

PM7_Global_Hardness_ev 2.8985

PM7_Global_Softness_ev 0.3450060376056581

PM7_Chemical_Potential_ev -7.1785

PM7_Electronigativity_ev 7.1785

PM7_Back_Donation_Energy_ev -0.724625

PM7_Electrophilicity_ev 8.889229299637744

OPENEYE_Name 1-(cyclopropanecarbonylamino)-~{N}-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-1-ium-4-yl]ethyl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide

SMILES c1cc(cc2c1c3ccnc(c3[nH]2)NC(=O)C4CC4)C(=O)NCCC5CC[NH+](CC5)Cc6cc(cc(c6)F)F

Canonical_SMILES O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NCC[C@@H]1CC[N@H+](CC1)Cc1cc(F)cc(c1)F

InChI 1/C30H31F2N5O2/c31-22-13-19(14-23(32)16-22)17-37-11-7-18(8-12-37)5-9-34-29(38)21-3-4-24-25-6-10-33-28(27(25)35-26(24)15-21)36-30(39)20-1-2-20/h3-4,6,10,13-16,18,20,35H,1-2,5,7-9,11-12,17H2,(H,34,38)(H,33,36,39)/p+1/fC30H32F2N5O2/h34,36-37H/q+1

InChI_3D 1S/C30H31F2N5O2/c31-22-13-19(14-23(32)16-22)17-37-11-7-18(8-12-37)5-9-34-29(38)21-3-4-24-25-6-10-33-28(27(25)35-26(24)15-21)36-30(39)20-1-2-20/h3-4,6,10,13-16,18,20,35H,1-2,5,7-9,11-12,17H2,(H,34,38)(H,33,36,39)/p+1

AuxInfo 1/1/N:20,21,2,1,29,3,22,23,30,8,24,25,5,6,4,7,28,27,12,26,11,15,16,9,10,13,14,17,18,19,38,39,31,35,32,34,33,36,37/E:(1,2)(7,8)(11,12)(13,14)(22,23)(31,32)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s1;s3s9;s2d4;d5s6;s4d9;d10;s5d7;d6s7;s14;s11;;;s20;;;s22;s23;s19s20s21;s22s23;s12;s27;s29;s8d17;s13s14;s24s25s28;s17s19;s18s30;d18;d19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s30;s30;s32;s34;s35;s33;/rC:.9816,-.2059,0;;3.3258,-.2052,0;.3605,1.7075,0;-9.8743,4.2999,0;-10.2323,2.6021,0;-11.5236,3.7609,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-9.5609,3.3502,0;1.3429,1.4971,0;2.9705,1.497,0;-10.8522,4.509,0;-11.217,2.8036,0;3.9487,1.7045,0;-1.2925,1.1683,0;5.2351,2.8643,0;6.5358,3.6776,0;6.1609,4.6046,0;-6.6194,1.0609,0;-5.2534,2.1306,0;-7.2392,1.8523,0;-5.8732,2.922,0;5.5434,3.8156,0;-5.6297,1.2041,0;-8.5821,3.1454,0;-3.9179,.8405,0;-2.9397,.6328,0;4.6201,.9615,0;2.1552,2.0893,0;-6.8692,2.7869,0;4.2571,2.6558,0;-1.9615,.4251,0;-1.6017,2.1193,0;5.9047,2.1217,0;-11.1614,5.46,0;-11.8849,2.0594,0;1.1369,-.6812,0;-.3337,-.3724,0;3.1701,-.6803,0;.2068,2.1833,0;-9.5403,4.672,0;-10.0756,2.1273,0;-12.0125,3.8655,0;4.6438,-.3705,0;7.0248,3.7819,0;6.5537,3.1779,0;5.8264,4.9763,0;6.5849,4.8696,0;-6.4634,.5858,0;-7.0604,.8252,0;-4.9189,2.5023,0;-4.8296,1.8653,0;-7.5726,1.4797,0;-7.6645,2.1151,0;-6.0264,3.398,0;-5.4315,3.1564,0;5.102,4.0504,0;-5.6461,.7043,0;-8.4797,3.6348,0;-8.6845,2.656,0;-3.814,1.3296,0;-4.0217,.3514,0;-2.8358,1.1219,0;-3.0435,.1437,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;-6.8514,3.2865,0;

Duplicates CHEMBL5189407_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189407_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189407_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189407_p7.sdf

Formula	C₃₀H₃₂F₂N₅O₂
MW	532.61
InChIKey	JSKZIEAWHDKUDG-NQIVJERINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.97
logP	5.9909
PSA	91.32
MR	152.12
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.36287
PM7_Total_Energy_ev	-6562.11442
PM7_Electronic_Energy_ev	-57946.02798
PM7_Dipole_Debye	24.52515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.077
PM7_LUMO_Energy_ev	-4.28
PM7_COSMO_Area_square_ang	546.86
PM7_COSMO_Volue_cubic_ang	631.08
PM7_Electron_Affinity_ev	4.28
PM7_Ionization_Energy_ev	10.077
PM7_Energy_Gap_ev	5.797
PM7_Global_Hardness_ev	2.8985
PM7_Global_Softness_ev	0.3450060376056581
PM7_Chemical_Potential_ev	-7.1785
PM7_Electronigativity_ev	7.1785
PM7_Back_Donation_Energy_ev	-0.724625
PM7_Electrophilicity_ev	8.889229299637744
OPENEYE_Name	1-(cyclopropanecarbonylamino)-~{N}-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-1-ium-4-yl]ethyl]-9~{H}-pyrido[3,4-b]indole-7-carboxamide
SMILES	c1cc(cc2c1c3ccnc(c3[nH]2)NC(=O)C4CC4)C(=O)NCCC5CC[NH+](CC5)Cc6cc(cc(c6)F)F
Canonical_SMILES	O=C(C1CC1)Nc1nccc2c1[nH]c1c2ccc(c1)C(=O)NCC[C@@H]1CC[N@H+](CC1)Cc1cc(F)cc(c1)F
InChI	1/C30H31F2N5O2/c31-22-13-19(14-23(32)16-22)17-37-11-7-18(8-12-37)5-9-34-29(38)21-3-4-24-25-6-10-33-28(27(25)35-26(24)15-21)36-30(39)20-1-2-20/h3-4,6,10,13-16,18,20,35H,1-2,5,7-9,11-12,17H2,(H,34,38)(H,33,36,39)/p+1/fC30H32F2N5O2/h34,36-37H/q+1
InChI_3D	1S/C30H31F2N5O2/c31-22-13-19(14-23(32)16-22)17-37-11-7-18(8-12-37)5-9-34-29(38)21-3-4-24-25-6-10-33-28(27(25)35-26(24)15-21)36-30(39)20-1-2-20/h3-4,6,10,13-16,18,20,35H,1-2,5,7-9,11-12,17H2,(H,34,38)(H,33,36,39)/p+1
AuxInfo	1/1/N:20,21,2,1,29,3,22,23,30,8,24,25,5,6,4,7,28,27,12,26,11,15,16,9,10,13,14,17,18,19,38,39,31,35,32,34,33,36,37/E:(1,2)(7,8)(11,12)(13,14)(22,23)(31,32)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;d3;s1;s3s9;s2d4;d5s6;s4d9;d10;s5d7;d6s7;s14;s11;;;s20;;;s22;s23;s19s20s21;s22s23;s12;s27;s29;s8d17;s13s14;s24s25s28;s17s19;s18s30;d18;d19;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s29;s29;s30;s30;s32;s34;s35;s33;/rC:.9816,-.2059,0;;3.3258,-.2052,0;.3605,1.7075,0;-9.8743,4.2999,0;-10.2323,2.6021,0;-11.5236,3.7609,0;4.3095,.0013,0;1.6513,.5386,0;2.6563,.5419,0;-.3143,.9606,0;-9.5609,3.3502,0;1.3429,1.4971,0;2.9705,1.497,0;-10.8522,4.509,0;-11.217,2.8036,0;3.9487,1.7045,0;-1.2925,1.1683,0;5.2351,2.8643,0;6.5358,3.6776,0;6.1609,4.6046,0;-6.6194,1.0609,0;-5.2534,2.1306,0;-7.2392,1.8523,0;-5.8732,2.922,0;5.5434,3.8156,0;-5.6297,1.2041,0;-8.5821,3.1454,0;-3.9179,.8405,0;-2.9397,.6328,0;4.6201,.9615,0;2.1552,2.0893,0;-6.8692,2.7869,0;4.2571,2.6558,0;-1.9615,.4251,0;-1.6017,2.1193,0;5.9047,2.1217,0;-11.1614,5.46,0;-11.8849,2.0594,0;1.1369,-.6812,0;-.3337,-.3724,0;3.1701,-.6803,0;.2068,2.1833,0;-9.5403,4.672,0;-10.0756,2.1273,0;-12.0125,3.8655,0;4.6438,-.3705,0;7.0248,3.7819,0;6.5537,3.1779,0;5.8264,4.9763,0;6.5849,4.8696,0;-6.4634,.5858,0;-7.0604,.8252,0;-4.9189,2.5023,0;-4.8296,1.8653,0;-7.5726,1.4797,0;-7.6645,2.1151,0;-6.0264,3.398,0;-5.4315,3.1564,0;5.102,4.0504,0;-5.6461,.7043,0;-8.4797,3.6348,0;-8.6845,2.656,0;-3.814,1.3296,0;-4.0217,.3514,0;-2.8358,1.1219,0;-3.0435,.1437,0;2.1548,2.5893,0;3.9222,3.0271,0;-1.8069,-.0504,0;-6.8514,3.2865,0;
Duplicates	CHEMBL5189407_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189407_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189407_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189407_p7.sdf